3-[(2-Chlorobenzoyl)amino]propanoic acid
Basic information
- CAS
178497-08-0- Standard SMILES
O=C(O)CCNC(=O)c1ccccc1Cl- InChIKey
YXMWSRFNCJGXLD-UHFFFAOYSA-N- Molecular formula
- C10H10ClNO3
- Average molar mass
- 227.64 g/mol
Names & identifiers
- Preferred name
- 3-[(2-Chlorobenzoyl)amino]propanoic acid
- IUPAC
- 3-[(2-chlorobenzoyl)amino]propanoic acid
- English name
- 3-(2-Chloro-benzoylamino)-propionic acid
- Molecular formula
- C10H10ClNO3
- Molecular weight
- 227.64
Names & synonyms
N-(2-chlorobenzoyl)-beta-alanine178497-08-03-[(2-chlorobenzoyl)amino]propanoic acid3-[(2-chlorophenyl)formamido]propanoic acidMFCD00450168N-[(2-chlorophenyl)carbonyl]-beta-alaninebeta-alanine, N-(2-chlorobenzoyl)-Enamine_001994Oprea1_452702SCHEMBL1520287SCHEMBL6311787SCHEMBL6319508
Show more names
β-Alanine, N-(2-chlorobenzoyl)-3-(2-Chloro-benzoylamino)-propionic acid
SCHEMBL6320179HMS1399K143-(2-Chlorobenzamido)propanoicacidALBB-0129083-(2-Chlorobenzamido)propanoic acidSTK288490AKOS000116702LS-04040
Database identifiers
- CAS
178497-08-0
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 451.3 · 451.3±30.0 °C(Predicted)
- Density
- 1.344 · 1.344±0.06 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Compound notes
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